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KEYORGANICS-ZINC01386439

 MMsINC code: MMs02096636
Type: Neutral
Formula: C19H14ClF3N4O
SMILES:   Clc1cc(cnc1Nc1nc(NC(=O)c2ccc(cc2)C)ccc1)C(F)(F)F
InChI:   InChI=1/C19H14ClF3N4O/c1-11-5-7-12(8-6-11)18(28)27-16-4-2-3-15(25-16)26-17-14(20)9-13(10-24-17)19(21,22)23/h2-10H,1H3,(H2,24,25,26,27,28)

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Potential Energy
Epot(MMFF94)=98.1835 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.795 g/mol  logS: -5.65745  SlogP: 5.76462  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0102741  Sterimol/B1: 2.4761  Sterimol/B2: 2.97588  Sterimol/B3: 5.58037
  Sterimol/B4: 7.92397  Sterimol/L: 16.8122 
 
 Surface and Volume Properties
  Accessible surface: 605.651  Positive charged surface: 274.167  Negative charged surface: 331.484  Volume: 338.625
  Hydrophobic surface: 436.163  Hydrophilic surface: 169.488
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.